Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRhO2 + Rh |
Band Gap0.569 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.001 | 160.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.003 | 86.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.023 | 232.8 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.023 | 337.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.028 | 86.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.034 | 143.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.034 | 160.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 0.039 | 48.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.039 | 28.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.047 | 172.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.053 | 143.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.058 | 116.4 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.081 | 310.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.081 | 271.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.085 | 223.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.100 | 201.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.101 | 143.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.101 | 77.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.103 | 155.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.105 | 120.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.114 | 62.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.115 | 279.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.116 | 86.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.123 | 38.8 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.132 | 241.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.135 | 28.7 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.136 | 310.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.139 | 120.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.143 | 200.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.146 | 120.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.148 | 86.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.149 | 120.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.150 | 321.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.155 | 86.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.159 | 120.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.165 | 55.9 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | 0.182 | 314.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.183 | 194.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.186 | 315.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.194 | 86.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.197 | 86.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 0.205 | 337.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.211 | 155.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.213 | 86.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.217 | 247.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.217 | 120.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.228 | 114.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.229 | 241.3 |
GaSb (mp-1156) | <1 0 0> | <1 1 1> | 0.238 | 314.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.254 | 125.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
379 | 139 | 204 | 0 | 0 | 0 |
139 | 374 | 144 | 0 | 0 | 0 |
204 | 144 | 371 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 131 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -0.7 | -1.9 | 0.0 | 0 | 0 |
-0.7 | 3.3 | -0.9 | -0.0 | 0 | 0 |
-1.9 | -0.9 | 4.1 | 0.0 | 0 | 0 |
0.0 | -0.0 | 0.0 | 10.9 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV106 GPa |
Bulk Modulus KV233 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR232 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH233 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2N2O (mp-754361) | 0.3436 | 0.097 | 3 |
YbSmO3 (mp-752596) | 0.2684 | 0.146 | 3 |
Gd3YO6 (mp-752434) | 0.3457 | 0.022 | 3 |
SmYO3 (mp-755685) | 0.2835 | 0.064 | 3 |
Zr2N2O (mp-776239) | 0.3507 | 0.099 | 3 |
Li3Nb4NiO12 (mp-772009) | 0.4226 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.4290 | 0.030 | 4 |
Mg2VWO6 (mvc-5881) | 0.3859 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4162 | 0.128 | 4 |
InNi2SbO6 (mp-1078367) | 0.4057 | 0.000 | 4 |
Cr2O3 (mp-776526) | 0.0947 | 0.047 | 2 |
Fe2O3 (mp-542309) | 0.1872 | 0.131 | 2 |
Al2O3 (mp-1938) | 0.1868 | 0.093 | 2 |
Rh2S3 (mp-17173) | 0.1126 | 0.000 | 2 |
Ca3N2 (mp-568293) | 0.1902 | 0.032 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5914 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7067 | 0.081 | 5 |
Li4MnV2WO12 (mp-773239) | 0.7103 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6656 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6941 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv O |
Final Energy/Atom-6.5737 eV |
Corrected Energy-139.9019 eV
-139.9019 eV = -131.4744 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)